7/ By the way, if you're interested, I have both of Bronstein’s original papers in English. Feel free to reach out!

6/ I also feel fortunate to be surrounded by so many brilliant researchers whose fruitful discussions, comments, and feedback helped shape this work.

A special thanks to Prof. Alexander Burkov, who first introduced me to Bronstein’s works and encouraged my curiosity to explore this.

5/ I hope this work will be especially useful for students starting in thermoelectrics.

It may helps in understanding the effective mass model, a key concept widely used in thermoelectric materials research. 🧑‍🔬📚

4/ Even more interestingly, the formula provides a direct thermopower-conductivity relation and pretty accurately predicts maximum power factor. It can be used as a complement or an alternative tool (in some cases) for analyzing electron transport when Hall measurements are unaccessible.

3/ In this work, we go beyond the historical debate and focus on applicability limits of the Pisarenko formula. Traditionally considered valid only for non-degenerate semiconductors, it is actually remains accurate even beyond this limit!

2/ A year ago, I wrote about the historical uncertainty behind the Pisarenko formula. Who was first — Matvei Bronstein or Nikolai Pisarenko? The mystery remains unsolved, but it kept intriguing me and eventually motivated to turn that post to a small study.

Pisarenko's Formula for the Thermopower The thermopower $α$ (also known as the Seebeck coefficient) is one of the most fundamental material characteristics for understanding charge carrier transport in thermoelectric materials. Here, we rev...

1/ Preprint alert! 🚨

We revisited the Pisarenko formula and explored its practical limits.

Check it out: arxiv.org/abs/2502.03837

Moreover, the formula provides a simple thermopower-conductivity relation, offering a valuable alternative for analyzing electron transport when Hall measurements are unavailable or challenging to perform.
I hope this work will be especially useful for students entering the field of thermoelectrics.

This mystery kept intriguing me and motivated to turn that post into a small study.
Here, we go beyond the historical debate and explore the Pisarenko formula's practical potential. Traditionally considered valid only for non-degenerate semiconductors, it actually remains accurate beyond this limit.

spackrat Spackrat is a command-line tool that helps you import Bluesky Starter Packs into your own curated lists.

Maybe that codeberg.org/hrbrmstr/spa...?

Roadmap on methods and software for electronic structure based simulations in chemistry and materials - IOPscienceSearch Roadmap on methods and software for electronic structure based simulations in chemistry and materials, Volker Blum, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, Gustav Bihlmayer, Stefan Blügel, Lori A Burns, T Daniel Crawford, William Dawson, Wibe Albert de Jong, Claudia Draxl, Claudia Filippi, Luigi Genovese, Paolo Giannozzi, Niranjan Govind, Sharon Hammes-Schiffer, Jeff R Hammond, Benjamin Hourahine, Anubhav Jain, Yosuke Kanai, Paul R C Kent, Ask Hjorth Larsen, Susi Lehtola, Xiaosong Li, Roland Lindh, Satoshi Maeda, Nancy Makri, Jonathan Moussa, Takahito Nakajima, Jessica A Nash, Micael J T Oliveira, Pansy D Patel, Giovanni Pizzi, Geoffrey Pourtois, Benjamin P Pritchard, Eran Rabani, Markus Reiher, Lucia Reining, Xinguo Ren, Mariana Rossi, H Bernhard Schlegel, Nicola Seriani, Lyudmila V Slipchenko, Alexander Thom, Edward F Valeev, Benoit Van Troeye, Lucas Visscher, Vojtěch Vlček, Hans-Joachim Werner, David B Williams-Young, Theresa Windus

#chemsky #compchemsky
The big day is here. I just received word that the final version of our 50+ coauthor

"Roadmap on Methods and Softwarre for Electronic Structure Based Simulations in Chemistry and Materials"

is out! Thank you to all involved!

iopscience.iop.org/article/10.1...

Cookiecutter for Computational Molecular Sciences: A Best Practices Ready Python Project Generator Scientific software development takes far more than good programming abilities and scientific reasoning. Concepts such as version control, continuous integration, packaging, deployment, automatic documentation compiling, licensing, and even file structure are not traditionally taught to scientific programmers. The skill gap leads to inconsistent code quality and difficulty deploying products to the broader audience. Most of the implementation of these skills however can be constructed at project inception. The Cookiecutter for Computational Molecular Sciences generates ready-to-go Python projects that incorporate all of the concepts above from a single command. The final product is then a software project which lets developers focus on the science and minimizes worries about nonscientific and nonprogramming concepts because the best practices, as established by the Molecular Sciences Software Institute, have already been incorporated for them. This is a community driven project with widespread adoption across the computational molecular sciences. The Molecular Sciences Software Institute and Computational Molecular Sciences community also continually contribute and update the Cookiecutter for Computational Molecular Science, ensuring that the project is responsive to community needs and tool updates. All are welcome to suggest changes and contribute to making this the best starting point for Python-based scientific code.

If you want to help your students move from just writing code and scripts to actually developing scientific software that is useable and maintainable in the long-term, check out our latest paper in JCE. pubs.acs.org/doi/10.1021/...

Helping all the solid state chemists and inorganic materials chemists connect! Thanks for the suggestion to make this @christinabirkel.bsky.social!

go.bsky.app/CKnAwGa

7/ Also, Cédric Bourgès recently published another exciting paper on optimizing kesterite synthesis conditions using #machinelearning.

Check it out here: www.sciencedirect.com/science/arti... (open access). #ML #materialsscience

6/ By combining accurate Cp measurements and analysis, we hope our study offers fresh insights into kesterites' thermo-physical properties. Now I understand more about Cp and its implications, and I'm grateful to my co-authors for that. I've learned a lot from this study.

5/

- low-T Cp data can be useful for qualitative assessment of the #disorder degree, which is not always possible with XRD or TEM.
- even though Cu-Zn off-stoichiometry reduces the structural transition temperature and its entropy variation, it barely affects Cp values.

4/ There are several key takeaways:
- when Cp measurements are not accessible, the Dulong-Petit approximation gives a reasonably close estimate to the experimental Cp values (better then nothing!).

3/ Why is this important? Incorrect Cp values lead to incorrect (usually overestimated) zT values. By analyzing Cp over a wide temperature range (2–773 K), we discuss how structural transitions and off-stoichiometry affect kesterite's specific heat capacity.

2/ This study focuses on the specific heat capacity (Cp) of polycrystalline Cu2+xZn1−xSnS4 kesterite, a promising material for energy applications. Our analysis revealed significant discrepancies in Cp values reported for polycrystalline kesterites.

Heat capacity and structural transition effect in polycrystalline kesterite As a crucial parameter in the determination of thermal conductivity, the heat capacity of Cu2+xZn1−xSnS4 (CZTS) has been investigated and analyzed in detail from 2 to 773 K. The effects of the Cu–Zn s...

1/ In our recent work, led by Cédric Bourgès, we explored "Heat capacity and structural transition effect in polycrystalline #kesterite"! Now published in JMCC: doi.org/10.1039/D4TC.... #materials #science #thermoelectrics #transition #disorder

pdf: www.researchgate.net/publication/...

go.bsky.app/3v7yzoj

Currently, I'm going through perhaps the most challenging time in my life. Emigration, two small children, the war in Ukraine (where I was born), and burnout...

I guess it's time to reintroduce myself 🌤️

My name is Andrei Novitskii, and I'm currently a #postdoc at the National Institute for Materials Science in Japan, working on #thermoelectric materials.

Here's a curated list of resources/books for students that I'm proud of: tinyurl.com/ateguide